In-Situ Simulation Management and Analysis Using Apache Airavata

The goal of this project is to extend Apache Airavata to allow in-situ data reporting and analysis for Molecular Dynamics (MD) workflows. The resulting gateway will allow users to create custom event listeners that monitor all simulations and report when a user-defined condition is encountered. It will also allow users to stream partial results and computational resource usage over time. As a proof of concept, the extensions created in this project will be tested using MD trajectory data collected from simulations of a small molecule and standard MD analysis techniques. While this project will be tested using a MD workflow, the result will be extensible to other scientific and big data workflows.